Literature DB >> 26617088

Relative Weights of σ and π Ring Currents in a Few Simple Monocycles.

Guglielmo Monaco1, Riccardo Zanasi1, Stefano Pelloni1, Paolo Lazzeretti1.   

Abstract

By partitioning the bond current strength (current susceptibility) into plane symmetric and plane antisymmetric contributions, it is shown that 91% of the diatropic ring current of benzene is transported by the π electrons and the remaining non-negligible 9% is sustained by the σ electrons. In planar cyclooctatetraene 94% (6%) of the paratropic ring current is transported by the π (σ) electrons. In cyclopropane 95% (5%) of the diatropic ring current is transported by the σ (π-like) electrons. The 85% fraction of the diatropic ring current of Al4(2-) is transported by the σ valence electrons and 15% by the π valence electrons. In the nonaromatic borazine system the nitrogen-centered π electron circulations are surrounded by a weak diatropic "ring current" 6.5 times smaller than that of benzene.

Entities:  

Year:  2010        PMID: 26617088     DOI: 10.1021/ct100442j

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  6 in total

1.  Magnetic Characterization of the Infinitene Molecule.

Authors:  Guglielmo Monaco; Riccardo Zanasi; Francesco F Summa
Journal:  J Phys Chem A       Date:  2022-06-06       Impact factor: 2.944

2.  Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field.

Authors:  Ricardo Pino-Rios; Gloria Cárdenas-Jirón; Lina Ruiz; William Tiznado
Journal:  ChemistryOpen       Date:  2019-03-12       Impact factor: 2.911

3.  Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles.

Authors:  R Báez-Grez; Lina Ruiz; R Pino-Rios; W Tiznado
Journal:  RSC Adv       Date:  2018-04-10       Impact factor: 4.036

4.  Searching for double σ- and π-aromaticity in borazine derivatives.

Authors:  Ricardo Pino-Rios; Alejandro Vásquez-Espinal; Osvaldo Yañez; William Tiznado
Journal:  RSC Adv       Date:  2020-08-11       Impact factor: 4.036

5.  Reversal of Clar's Aromatic-Sextet Rule in Ultrashort Single-End-Capped [5,5] Carbon Nanotubes.

Authors:  Guglielmo Monaco; Emeritus Lawrence T Scott; Riccardo Zanasi
Journal:  ChemistryOpen       Date:  2020-05-27       Impact factor: 2.911

6.  Disentangling the Contributions to the Proton Magnetic Shielding in Carbon Nanohoops and Nanobelts: Evidence for a Paratropic Belt-Current.

Authors:  Francesco F Summa; Guglielmo Monaco; Lawrence T Scott; Riccardo Zanasi
Journal:  J Phys Chem Lett       Date:  2020-08-26       Impact factor: 6.475

  6 in total

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